methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid

C12H16F5NO4 — CID 170917018

IUPACmethyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1NCC12CCC(F)(F)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F2NO2.C2HF3O2/c1-15-8(14)7-9(6-13-7)2-4-10(11,12)5-3-9;3-2(4,5)1(6)7/h7,13H,2-6H2,1H3;(H,6,7)
InChIKeyOWBGHLGZEQKEOL-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.96
Rot. Bonds1

About methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 170917018) has the molecular formula C12H16F5NO4 and a molecular weight of 333.25 g/mol. Its IUPAC name is methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID170917018
Molecular FormulaC12H16F5NO4
Molecular Weight333.25 g/mol
Exact Mass333.10
IUPAC Namemethyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1NCC12CCC(F)(F)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F2NO2.C2HF3O2/c1-15-8(14)7-9(6-13-7)2-4-10(11,12)5-3-9;3-2(4,5)1(6)7/h7,13H,2-6H2,1H3;(H,6,7)
InChIKeyOWBGHLGZEQKEOL-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid (CID 170917018) is methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1NCC12CCC(F)(F)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OWBGHLGZEQKEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO2.C2HF3O2/c1-15-8(14)7-9(6-13-7)2-4-10(11,12)5-3-9;3-2(4,5)1(6)7/h7,13H,2-6H2,1H3;(H,6,7).
What are the key properties of methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 333.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-difluoro-2-azaspiro[3.5]nonane-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).